carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine

C18H33Cl2N3SiTi-2 — CID 58634731

IUPACcarbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine
SMILESCN(C)[C@H]1CC([Si](C)(C)N2CC[N-]CC2)C2C=CC=CC21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C17H30N3Si.CH3.2ClH.Ti/c1-19(2)16-13-17(15-8-6-5-7-14(15)16)21(3,4)20-11-9-18-10-12-20;;;;/h5-8,14-17H,9-13H2,1-4H3;1H3;2*1H;/q2*-1;;;+2/p-2/t14?,15?,16-,17?;;;;/m0..../s1
InChIKeyQYJMPZCYBUUATB-UVXJWPPESA-L
MW438.34 g/mol
LogP4.77
Rot. Bonds3

About carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine

carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine (PubChem CID 58634731) has the molecular formula C18H33Cl2N3SiTi-2 and a molecular weight of 438.34 g/mol. Its IUPAC name is carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine.

Molecular Properties

Compound Namecarbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine
PubChem CID58634731
Molecular FormulaC18H33Cl2N3SiTi-2
Molecular Weight438.34 g/mol
Exact Mass437.13
IUPAC Namecarbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine
SMILESCN(C)[C@H]1CC([Si](C)(C)N2CC[N-]CC2)C2C=CC=CC21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C17H30N3Si.CH3.2ClH.Ti/c1-19(2)16-13-17(15-8-6-5-7-14(15)16)21(3,4)20-11-9-18-10-12-20;;;;/h5-8,14-17H,9-13H2,1-4H3;1H3;2*1H;/q2*-1;;;+2/p-2/t14?,15?,16-,17?;;;;/m0..../s1
InChIKeyQYJMPZCYBUUATB-UVXJWPPESA-L
XLogP4.77
TPSA20.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine?
The IUPAC name of carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine (CID 58634731) is carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine.
What is the SMILES notation for carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine?
The canonical SMILES for carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine is CN(C)[C@H]1CC([Si](C)(C)N2CC[N-]CC2)C2C=CC=CC21.Cl[Ti]Cl.[CH3-].
What is the InChIKey of carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine?
The InChIKey is QYJMPZCYBUUATB-UVXJWPPESA-L. The full InChI is InChI=1S/C17H30N3Si.CH3.2ClH.Ti/c1-19(2)16-13-17(15-8-6-5-7-14(15)16)21(3,4)20-11-9-18-10-12-20;;;;/h5-8,14-17H,9-13H2,1-4H3;1H3;2*1H;/q2*-1;;;+2/p-2/t14?,15?,16-,17?;;;;/m0..../s1.
What are the key properties of carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine?
carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine has a molecular weight of 438.34 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine is sourced from PubChem (CID 58634731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).